CHEBI:202444 - Micropeptin 478-A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Micropeptin 478-A
ChEBI ID CHEBI:202444
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H62ClN9O15S
Net Charge 0
Average Mass 976.490
Monoisotopic Mass 975.37746
InChI InChI=1S/C40H62ClN9O15S/c1-7-19(3)30-39(60)65-21(5)31(48-35(56)28(52)18-64-66(61,62)63)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(37(25)58)32(20(4)8-2)38(59)49(6)26(34(55)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-53H,7-10,12,14-15,17-18H2,1-6H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)(H,61,62,63)/t19?,20?,21-,24+,25-,26+,28-,29-,30+,31+,32+/m1/s1
InChIKey XQAUOXBHKXOGBQ-UWMXWBBCSA-N
SMILES ClC1=C(O)C=CC(=C1)C[C@@H]2N(C(=O)[C@@H](N3C(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC([C@H]([C@H](OC([C@@H](NC2=O)C(CC)C)=O)C)NC(=O)[C@H](O)COS(=O)(=O)O)=O)CC[C@H]3O)C(CC)C)C
Metabolite of Species Details
Microcystis aeruginosa (NCBI:txid1126) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Micropeptin 478-A (CHEBI:202444) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
[(2R)-3-[[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-di(butan-2-yl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate
Manual Xref Database
78436870 ChemSpider
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